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The insulator-metal transition in hydrogen is one of the most outstanding problems in condensed matter physics. The high-pressure metallic phase is now predicted to be liquid atomic from T=0 K to very high temperatures. We have conducted…
The molecular phase of hydrogen converts to the atomic metallic phase at high pressures estimated usually as 300 - 500 GPa. We analyze the decay of metallic phase as the pressure is relieved below the transition one. The metallic state is…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P1-H5I, consisting of zigzag chains of HI (delta+)and H2(delta-) molecules, is stable between 30-90 GPa. Cmcm-H2I and…
Atomic metallic hydrogen with a lattice with FDDD symmetry is shown to have a stable phase under hydrostatic compression in the range of pressure 350 - 500 GPa.
We study the boundary physics of bulk insulators by considering three coupled Hubbard chains in a linear confining potential. In the Hartree-Fock approximation, the ground state at and slightly off the particle-hole symmetric point remains…
The behavior of metals at high pressure is of great importance to the fields of shock physics, geophysics, astrophysics, and nuclear materials. In order to further understand the properties of metals at high pressures we studied the…
Under pressure, metals exhibit increasingly shorter interatomic distances. Intuitively, this response is expected to be accompanied by an increase in the widths of the valence and conduction bands and hence a more pronounced…
The electrical resistivity of liquid hydrogen has been measured at the high dynamic pressures, densities and temperatures that can be achieved with a reverberating shock wave. The resulting data are most naturally interpreted in terms of a…
We investigate the phases of the ionic Hubbard model in a two-dimensional square lattice using determinant quantum Monte Carlo (DQMC). At half-filling, when the interaction strength or the staggered potential dominate we find Mott and band…
Hydrogen in its metallic form is the most common material in our solar system, found under the extreme pressure and temperature conditions found in giant planets. Such conditions are inaccessible to experiment and consequently, theoretical…
We argue that an ionic lattice surrounded by a Fermi liquid changes phase several times under pressure, oscillating between the symmetric phase and a low-symmetry dimerized structure, as a consequence of Friedel oscillations in the pair…
The possible emergence of a spin liquid phase in the half-filled Hubbard model on the honeycomb lattice; a simple model of graphene, is studied using the variational cluster approximation. We found that the critical interaction strength of…
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…
We study the quantum phase transition from an insulator to a metal realized at t'=t'_c > 0.5t in the ground state of the half-filled Hubbard chain with both nearest-neighbor (t) and next-nearest-neighbor (t') hopping. The study is carried…
It has been suggested that hydrogen may metallise at lower pressures if it is ``precompressed''. Here we introduce a search strategy for predicting high-pressure structures and apply it to silane using first-principles electronic structure…
Motivated by the recent discovery of metallic kagome lattice materials, AV$_{3}$Sb$_{5}$ (A=K, Rb, Cs), we investigate the ground state of the half-filled kagome lattice Hubbard model by employing the density-matrix renormalization group…
The first-principle method of mathematical modeling was used to calculate the structural, electronic, phonon, and other characteristics of the normal metallic phase of hydrogen at a pressure of 500 GPa. It has been shown that metal hydrogen…
We determine the ground state of the two-dimensional, fully polarized electron gas within the Hartree-Fock approximation without imposing any particular symmetries on the solutions. At low electronic densities, the Wigner crystal solution…
As the simplest element in nature, unraveling the phase diagram of hydrogen is a primary task for condensed matter physics. As conjectured many decades ago, in the low-temperature and high-pressure part of the phase diagram, solid hydrogen…